16912
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -1.9842    1.7637   -0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4721    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.0716   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.4301    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    0.7200    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -1.5705    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -1.0523   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945    0.7383    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -0.4855   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    0.6876   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.9581   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    1.3405    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -0.3148    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    0.4092    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    1.1282    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -1.1819    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -2.0005    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -2.3903    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.9477   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -0.3291   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -1.3350   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    1.5588   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    1.0741    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -0.2988   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -1.3673    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.7126   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    2.1892   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16912

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
13
8
3
15
9
7
2
10
5
6
11
16
4
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 2 6 7 hydrophobe
4 2 3 4 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000042100000000D

>  <PUBCHEM_MMFF94_ENERGY>
16.4521

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18131061615290162778
12932741 1 18042399317198731146
12932764 1 17917438674130330544
13024252 1 18040715900429970123
15310529 11 17916864746045367428
19973954 147 18337394966916459648
20653085 51 18273217469371661385
23552423 10 18341893026088421630
3248919 1 18188205511445816908
369184 2 17060342954403401354
5084963 1 17417810720349356750

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.26
1.46
1.06
3.78
0.16
0.03
0.2
-0.69
-0.89
0.05
-0.37
-0.31
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.584

>  <PUBCHEM_SHAPE_VOLUME>
117.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
